1-[8-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid

C16H20N2O14S2 — CID 54054887

About 1-[8-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid

1-[8-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid (PubChem CID 54054887) has the molecular formula C16H20N2O14S2 and a molecular weight of 528.47 g/mol. Its IUPAC name is 1-[8-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid.

Molecular Properties

• Compound Name: 1-[8-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
• PubChem CID: 54054887
• Molecular Formula: C16H20N2O14S2
• Molecular Weight: 528.47 g/mol
• Exact Mass: 528.04
• IUPAC Name: 1-[8-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
• SMILES: O=C(CCCCCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O)On1c(O)cc(S(=O)(=O)O)c1O
• InChI: InChI=1S/C16H20N2O14S2/c19-11-7-9(33(25,26)27)15(23)17(11)31-13(21)5-3-1-2-4-6-14(22)32-18-12(20)8-10(16(18)24)34(28,29)30/h7-8,19-20,23-24H,1-6H2,(H,25,26,27)(H,28,29,30)
• InChIKey: LVNOUMYQFMPFNC-UHFFFAOYSA-N
• XLogP: -0.44
• TPSA: 252.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	528.47
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[8-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?

The IUPAC name of 1-[8-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid (CID 54054887) is 1-[8-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid.

What is the SMILES notation for 1-[8-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?

The canonical SMILES for 1-[8-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid is O=C(CCCCCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O)On1c(O)cc(S(=O)(=O)O)c1O.

What is the InChIKey of 1-[8-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?

The InChIKey is LVNOUMYQFMPFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O14S2/c19-11-7-9(33(25,26)27)15(23)17(11)31-13(21)5-3-1-2-4-6-14(22)32-18-12(20)8-10(16(18)24)34(28,29)30/h7-8,19-20,23-24H,1-6H2,(H,25,26,27)(H,28,29,30).

What are the key properties of 1-[8-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?

1-[8-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid has a molecular weight of 528.47 g/mol, XLogP of -0.44, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid is sourced from PubChem (CID 54054887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).